Bayesian optimization (BO) is a sequential decision-making tool widely used for optimizing expensive black-box functions. Recently, Large Language Models (LLMs) have shown remarkable adaptability in low-data regimes, making them promising tools for black-box optimization by leveraging contextual knowledge to propose high-quality query points. However, LLMs lack explicit surrogate modeling and calibrated uncertainty, and their internal mechanisms remain opaque. This structural opacity can result in unnecessary experiments, which are costly in BO and may prevent the search from approaching the optimum. To address this, we propose LLINBO: LLM-in-the-Loop BO, a general framework that wraps existing LLM-based BO approaches, deciding when and how to act on their suggestions and when to revert to classical BO. We introduce three mechanisms for this interaction, each accompanied by a no-harm theoretical guarantee that ensures sublinear cumulative regret for common kernels while requiring no performance assumptions on the LLM. Beyond these theoretical guarantees, we show through simulation studies that LLINBO makes existing LLM-based BO more reliable while still exploiting the LLM's few-shot learning ability to outperform classical BO. We further demonstrate its practical use on a real-world, expensive 3D printing experiment. Code is available at https://github.com/UMDataScienceLab/LLM-in-the-Loop-BO.
Bayesian Optimization (BO) algorithm is a standard tool for black-box optimization problems. The current state-of-the-art BO approach for permutation spaces relies on the Mallows kernel-an $\Omega(n^2)$ representation that explicitly enumerates every pairwise comparison. Inspired by the close relationship between the Mallows kernel and pairwise comparison, we propose a novel framework for generating kernel functions on permutation space based on sorting algorithms. Within this framework, the Mallows kernel can be viewed as a special instance derived from bubble sort. Further, we introduce the \textbf{Merge Kernel} constructed from merge sort, which replaces the quadratic complexity with $\Theta(n\log n)$ to achieve the lowest possible complexity. The resulting feature vector is significantly shorter, can be computed in linearithmic time, yet still efficiently captures meaningful permutation distances. To boost robustness and right-invariance without sacrificing compactness, we further incorporate three lightweight, task-agnostic descriptors: (1) a shift histogram, which aggregates absolute element displacements and supplies a global misplacement signal; (2) a split-pair line, which encodes selected long-range comparisons by aligning elements across the two halves of the whole permutation; and (3) sliding-window motifs, which summarize local order patterns that influence near-neighbor objectives. Our empirical evaluation demonstrates that the proposed kernel consistently outperforms the state-of-the-art Mallows kernel across various permutation optimization benchmarks. Results confirm that the Merge Kernel provides a more compact yet more effective solution for Bayesian optimization in permutation space.
With the exponential growth of smart devices connected to wireless networks, data production is increasing rapidly, requiring machine learning (ML) techniques to unlock its value. However, the centralized ML paradigm raises concerns over communication overhead and privacy. Federated learning (FL) offers an alternative at the network edge, but practical deployment in wireless networks remains challenging. This paper proposes a lightweight FL (LTFL) framework integrating wireless transmission power control, model pruning, and gradient quantization. We derive a closed-form expression of the FL convergence gap, considering transmission error, model pruning error, and gradient quantization error. Based on these insights, we formulate an optimization problem to minimize the convergence gap while meeting delay and energy constraints. To solve the non-convex problem efficiently, we derive closed-form solutions for the optimal model pruning ratio and gradient quantization level, and employ Bayesian optimization for transmission power control. Extensive experiments on real-world datasets show that LTFL outperforms state-of-the-art schemes.
Major advertising platforms recently increased privacy protections by limiting advertisers' access to individual-level data. Instead of providing access to granular raw data, the platforms only allow a limited number of aggregate queries to a dataset, which is further protected by adding differentially private noise. This paper studies whether and how advertisers can design effective targeting policies within these restrictive privacy preserving data environments. To achieve this, I develop a probabilistic machine learning method based on Bayesian optimization, which facilitates dynamic data exploration. Since Bayesian optimization was designed to sample points from a function to find its maximum, it is not applicable to aggregate queries and to targeting. Therefore, I introduce two innovations: (i) integral updating of posteriors which allows to select the best regions of the data to query rather than individual points and (ii) a targeting-aware acquisition function that dynamically selects the most informative regions for the targeting task. I identify the conditions of the dataset and privacy environment that necessitate the use of such a "smart" querying strategy. I apply the strategic querying method to the Criteo AI Labs dataset for uplift modeling (Diemert et al., 2018) that contains visit and conversion data from 14M users. I show that an intuitive benchmark strategy only achieves 33% of the non-privacy-preserving targeting potential in some cases, while my strategic querying method achieves 97-101% of that potential, and is statistically indistinguishable from Causal Forest (Athey et al., 2019): a state-of-the-art non-privacy-preserving machine learning targeting method.
Bayesian optimization (BO) is a widely used iterative algorithm for optimizing black-box functions. Each iteration requires maximizing an acquisition function, such as the upper confidence bound (UCB) or a sample path from the Gaussian process (GP) posterior, as in Thompson sampling (TS). However, finding an exact solution to these maximization problems is often intractable and computationally expensive. Reflecting such realistic situations, in this paper, we delve into the effect of inexact maximizers of the acquisition functions. Defining a measure of inaccuracy in acquisition solutions, we establish cumulative regret bounds for both GP-UCB and GP-TS without requiring exact solutions of acquisition function maximization. Our results show that under appropriate conditions on accumulated inaccuracy, inexact BO algorithms can still achieve sublinear cumulative regret. Motivated by such findings, we provide both theoretical justification and numerical validation for random grid search as an effective and computationally efficient acquisition function solver.
Bayesian optimization of function networks (BOFN) is a framework for optimizing expensive-to-evaluate objective functions structured as networks, where some nodes' outputs serve as inputs for others. Many real-world applications, such as manufacturing and drug discovery, involve function networks with additional properties - nodes that can be evaluated independently and incur varying costs. A recent BOFN variant, p-KGFN, leverages this structure and enables cost-aware partial evaluations, selectively querying only a subset of nodes at each iteration. p-KGFN reduces the number of expensive objective function evaluations needed but has a large computational overhead: choosing where to evaluate requires optimizing a nested Monte Carlo-based acquisition function for each node in the network. To address this, we propose an accelerated p-KGFN algorithm that reduces computational overhead with only a modest loss in query efficiency. Key to our approach is generation of node-specific candidate inputs for each node in the network via one inexpensive global Monte Carlo simulation. Numerical experiments show that our method maintains competitive query efficiency while achieving up to a 16x speedup over the original p-KGFN algorithm.
Traditional wind farm control operates each turbine independently to maximize individual power output. However, coordinated wake steering across the entire farm can substantially increase the combined wind farm energy production. Although dynamic closed-loop control has proven effective in flow control applications, wind farm optimization has relied primarily on static, low-fidelity simulators that ignore critical turbulent flow dynamics. In this work, we present the first reinforcement learning (RL) controller integrated directly with high-fidelity large-eddy simulation (LES), enabling real-time response to atmospheric turbulence through collaborative, dynamic control strategies. Our RL controller achieves a 4.30% increase in wind farm power output compared to baseline operation, nearly doubling the 2.19% gain from static optimal yaw control obtained through Bayesian optimization. These results establish dynamic flow-responsive control as a transformative approach to wind farm optimization, with direct implications for accelerating renewable energy deployment to net-zero targets.
Photonic device development (PDD) has achieved remarkable success in designing and implementing new devices for controlling light across various wavelengths, scales, and applications, including telecommunications, imaging, sensing, and quantum information processing. PDD is an iterative, five-step process that consists of: i) deriving device behavior from design parameters, ii) simulating device performance, iii) finding the optimal candidate designs from simulations, iv) fabricating the optimal device, and v) measuring device performance. Classically, all these steps involve Bayesian optimization, material science, control theory, and direct physics-driven numerical methods. However, many of these techniques are computationally intractable, monetarily costly, or difficult to implement at scale. In addition, PDD suffers from large optimization landscapes, uncertainties in structural or optical characterization, and difficulties in implementing robust fabrication processes. However, the advent of machine learning over the past decade has provided novel, data-driven strategies for tackling these challenges, including surrogate estimators for speeding up computations, generative modeling for noisy measurement modeling and data augmentation, reinforcement learning for fabrication, and active learning for experimental physical discovery. In this review, we present a comprehensive perspective on these methods to enable machine-learning-assisted PDD (ML-PDD) for efficient design optimization with powerful generative models, fast simulation and characterization modeling under noisy measurements, and reinforcement learning for fabrication. This review will provide researchers from diverse backgrounds with valuable insights into this emerging topic, fostering interdisciplinary efforts to accelerate the development of complex photonic devices and systems.
Bayesian optimization is a powerful tool for solving real-world optimization tasks under tight evaluation budgets, making it well-suited for applications involving costly simulations or experiments. However, many of these tasks are also characterized by the presence of expensive constraints whose analytical formulation is unknown and often defined in high-dimensional spaces where feasible regions are small, irregular, and difficult to identify. In such cases, a substantial portion of the optimization budget may be spent just trying to locate the first feasible solution, limiting the effectiveness of existing methods. In this work, we present a Feasibility-Driven Trust Region Bayesian Optimization (FuRBO) algorithm. FuRBO iteratively defines a trust region from which the next candidate solution is selected, using information from both the objective and constraint surrogate models. Our adaptive strategy allows the trust region to shift and resize significantly between iterations, enabling the optimizer to rapidly refocus its search and consistently accelerate the discovery of feasible and good-quality solutions. We empirically demonstrate the effectiveness of FuRBO through extensive testing on the full BBOB-constrained COCO benchmark suite and other physics-inspired benchmarks, comparing it against state-of-the-art baselines for constrained black-box optimization across varying levels of constraint severity and problem dimensionalities ranging from 2 to 60.
Bayesian Optimization, leveraging Gaussian process models, has proven to be a powerful tool for minimizing expensive-to-evaluate objective functions by efficiently exploring the search space. Extensions such as constrained Bayesian Optimization have further enhanced Bayesian Optimization's utility in practical scenarios by focusing the search within feasible regions defined by a black-box constraint function. However, constrained Bayesian Optimization in is developed based on the independence Gaussian processes assumption between objective and constraint functions, which may not hold in real-world applications. To address this issue, we use the bivariate Gaussian process model to characterize the dependence between the objective and constraint functions and developed the constrained expected improvement acquisition function under this model assumption. We show case the performance of the proposed approach with an application to cure process optimization in Manufacturing.
Hybrid quantum-classical machine learning offers a path to leverage noisy intermediate-scale quantum (NISQ) devices for drug discovery, but optimal model architectures remain unclear. We systematically optimize the quantum-classical bridge architecture for generative adversarial networks (GANs) in molecular discovery using multi-objective Bayesian optimization. Our optimized model (BO-QGAN) significantly improves performance, achieving a 2.27-fold higher Drug Candidate Score (DCS) than prior quantum-hybrid benchmarks and 2.21-fold higher than the classical baseline, using over 60% fewer parameters. Key findings favor layering multiple (3-4) shallow (4-8 qubit) quantum circuits sequentially, while classical architecture shows less sensitivity above a minimum capacity. This work provides the first empirically grounded architectural guidelines for hybrid models, enabling more effective integration of current quantum computers into pharmaceutical research pipelines.
Parameter tuning for vehicle controllers remains a costly and time-intensive challenge in automotive development. Traditional approaches rely on extensive real-world testing, making the process inefficient. We propose a multi-fidelity Bayesian optimization approach that efficiently learns optimal controller parameters by leveraging both low-fidelity simulation data and a very limited number of real-world experiments. Our approach significantly reduces the need for manual tuning and expensive field testing while maintaining the standard two-stage development workflow used in industry. The core contribution is the integration of an auto-regressive multi-fidelity Gaussian process model into Bayesian optimization, enabling knowledge transfer between different fidelity levels without requiring additional low-fidelity evaluations during real-world testing. We validate our approach through both simulation studies and realworld experiments. The results demonstrate that our method achieves high-quality controller performance with only very few real-world experiments, highlighting its potential as a practical and scalable solution for intelligent vehicle control tuning in industrial applications.
Subterranean environments such as culverts present significant challenges to robot vision due to dim lighting and lack of distinctive features. Although onboard illumination can help, it introduces issues such as specular reflections, overexposure, and increased power consumption. We propose NightHawk, a framework that combines active illumination with exposure control to optimize image quality in these settings. NightHawk formulates an online Bayesian optimization problem to determine the best light intensity and exposure-time for a given scene. We propose a novel feature detector-based metric to quantify image utility and use it as the cost function for the optimizer. We built NightHawk as an event-triggered recursive optimization pipeline and deployed it on a legged robot navigating a culvert beneath the Erie Canal. Results from field experiments demonstrate improvements in feature detection and matching by 47-197% enabling more reliable visual estimation in challenging lighting conditions.
In multi-task Bayesian optimization, the goal is to leverage experience from optimizing existing tasks to improve the efficiency of optimizing new ones. While approaches using multi-task Gaussian processes or deep kernel transfer exist, the performance improvement is marginal when scaling beyond a moderate number of tasks. We introduce a novel approach leveraging large language models (LLMs) to learn from, and improve upon, previous optimization trajectories, scaling to approximately 1500 distinct tasks. Specifically, we propose a feedback loop in which an LLM is fine-tuned on the high quality solutions to specific tasks found by Bayesian optimization (BO). This LLM is then used to generate initialization points for future BO searches for new tasks. The trajectories of these new searches provide additional training data for fine-tuning the LLM, completing the loop. We evaluate our method on two distinct domains: database query optimization and antimicrobial peptide design. Results demonstrate that our approach creates a positive feedback loop, where the LLM's generated initializations gradually improve, leading to better optimization performance. As this feedback loop continues, we find that the LLM is eventually able to generate solutions to new tasks in just a few shots that are better than the solutions produced by "from scratch" by Bayesian optimization while simultaneously requiring significantly fewer oracle calls.
The Gittins index is a tool that optimally solves a variety of decision-making problems involving uncertainty, including multi-armed bandit problems, minimizing mean latency in queues, and search problems like the Pandora's box model. However, despite the above examples and later extensions thereof, the space of problems that the Gittins index can solve perfectly optimally is limited, and its definition is rather subtle compared to those of other multi-armed bandit algorithms. As a result, the Gittins index is often regarded as being primarily a concept of theoretical importance, rather than a practical tool for solving decision-making problems. The aim of this tutorial is to demonstrate that the Gittins index can be fruitfully applied to practical problems. We start by giving an example-driven introduction to the Gittins index, then walk through several examples of problems it solves - some optimally, some suboptimally but still with excellent performance. Two practical highlights in the latter category are applying the Gittins index to Bayesian optimization, and applying the Gittins index to minimizing tail latency in queues.
Machine learning has been widely used to optimize complex engineering workflows across numerous domains. In the context of integrated circuit design, modern flows (e.g., going from a register-transfer level netlist to physical layouts) involve extensive configuration via thousands of parameters, and small changes to these parameters can have large downstream impacts on desired outcomes - namely design performance, power, and area. Recent advances in Large Language Models (LLMs) offer new opportunities for learning and reasoning within such high-dimensional optimization tasks. In this work, we introduce ORFS-agent, an LLM-based iterative optimization agent that automates parameter tuning in an open-source hardware design flow. ORFS-agent adaptively explores parameter configurations, demonstrating clear improvements over standard Bayesian optimization approaches in terms of resource efficiency and final design metrics. Our empirical evaluations on two different technology nodes and a range of circuit benchmarks indicate that ORFS-agent can improve both routed wirelength and effective clock period by over 13%, all while using 40% fewer optimization iterations. Moreover, by following natural language objectives to trade off certain metrics for others, ORFS-agent demonstrates a flexible and interpretable framework for multi-objective optimization. Crucially, RFS-agent is modular and model-agnostic, and can be plugged in to any frontier LLM without any further fine-tuning.
Bayesian Optimization (BO) has shown promise in tuning processor design parameters. However, standard BO does not support constraints involving categorical parameters such as types of branch predictors and division circuits. In addition, optimization time of BO grows with processor complexity, which becomes increasingly significant especially for FPGA-based soft processors. This paper introduces ASPO, an approach that leverages disjunctive form to enable BO to handle constraints involving categorical parameters. Unlike existing methods that directly apply standard BO, the proposed ASPO method, for the first time, customizes the mathematical mechanism of BO to address challenges faced by soft-processor designs on FPGAs. Specifically, ASPO supports categorical parameters using a novel customized BO covariance kernel. It also accelerates the design evaluation procedure by penalizing the BO acquisition function with potential evaluation time and by reusing FPGA synthesis checkpoints from previously evaluated configurations. ASPO targets three soft processors: RocketChip, BOOM, and EL2 VeeR. The approach is evaluated based on seven RISC-V benchmarks. Results show that ASPO can reduce execution time for the ``multiply'' benchmark on the BOOM processor by up to 35\% compared to the default configuration. Furthermore, it reduces design time for the BOOM processor by up to 74\% compared to Boomerang, a state-of-the-art hardware-oriented BO approach.
Bayesian optimization (BO) is a powerful class of algorithms for optimizing expensive black-box functions, but designing effective BO algorithms remains a manual, expertise-driven task. Recent advancements in Large Language Models (LLMs) have opened new avenues for automating scientific discovery, including the automatic design of optimization algorithms. While prior work has used LLMs within optimization loops or to generate non-BO algorithms, we tackle a new challenge: Using LLMs to automatically generate full BO algorithm code. Our framework uses an evolution strategy to guide an LLM in generating Python code that preserves the key components of BO algorithms: An initial design, a surrogate model, and an acquisition function. The LLM is prompted to produce multiple candidate algorithms, which are evaluated on the established Black-Box Optimization Benchmarking (BBOB) test suite from the COmparing Continuous Optimizers (COCO) platform. Based on their performance, top candidates are selected, combined, and mutated via controlled prompt variations, enabling iterative refinement. Despite no additional fine-tuning, the LLM-generated algorithms outperform state-of-the-art BO baselines in 19 (out of 24) BBOB functions in dimension 5 and generalize well to higher dimensions, and different tasks (from the Bayesmark framework). This work demonstrates that LLMs can serve as algorithmic co-designers, offering a new paradigm for automating BO development and accelerating the discovery of novel algorithmic combinations. The source code is provided at https://github.com/Ewendawi/LLaMEA-BO.
Gaussian Process (GP) regression is a popular and sample-efficient approach for many engineering applications, where observations are expensive to acquire, and is also a central ingredient of Bayesian optimization (BO), a highly prevailing method for the optimization of black-box functions. However, when all or some input variables are categorical, building a predictive and computationally efficient GP remains challenging. Starting from the naive target encoding idea, where the original categorical values are replaced with the mean of the target variable for that category, we propose a generalization based on distributional encoding (DE) which makes use of all samples of the target variable for a category. To handle this type of encoding inside the GP, we build upon recent results on characteristic kernels for probability distributions, based on the maximum mean discrepancy and the Wasserstein distance. We also discuss several extensions for classification, multi-task learning and incorporation or auxiliary information. Our approach is validated empirically, and we demonstrate state-of-the-art predictive performance on a variety of synthetic and real-world datasets. DE is naturally complementary to recent advances in BO over discrete and mixed-spaces.
The expressiveness of flow-based models combined with stochastic variational inference (SVI) has, in recent years, expanded the application of optimization-based Bayesian inference to include problems with complex data relationships. However, until now, SVI using flow-based models has been limited to problems of fixed dimension. We introduce CoSMIC, normalizing flows (COntextually-Specified Masking for Identity-mapped Components), an extension to neural autoregressive conditional normalizing flow architectures that enables using a single amortized variational density for inference over a transdimensional target distribution. We propose a combined stochastic variational transdimensional inference (VTI) approach to training CoSMIC flows using techniques from Bayesian optimization and Monte Carlo gradient estimation. Numerical experiments demonstrate the performance of VTI on challenging problems that scale to high-cardinality model spaces.